3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde

C14H16Cl2N2O3 — CID 43516008

IUPAC3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
SMILESCN1CCN(C(=O)COc2c(Cl)cc(Cl)cc2C=O)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-17-2-4-18(5-3-17)13(20)9-21-14-10(8-19)6-11(15)7-12(14)16/h6-8H,2-5,9H2,1H3
InChIKeyNNVPGVDQVMTOPM-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.96
Rot. Bonds4

About 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde

3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde (PubChem CID 43516008) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
PubChem CID43516008
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
SMILESCN1CCN(C(=O)COc2c(Cl)cc(Cl)cc2C=O)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-17-2-4-18(5-3-17)13(20)9-21-14-10(8-19)6-11(15)7-12(14)16/h6-8H,2-5,9H2,1H3
InChIKeyNNVPGVDQVMTOPM-UHFFFAOYSA-N
XLogP1.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 17096623
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584
3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22264399
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 107689650
5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
2-(2,4-dichloro-6-formylphenoxy)-N-(2,6-diethylphenyl)acetamide
CID 28913352

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde (CID 43516008) is 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde is CN1CCN(C(=O)COc2c(Cl)cc(Cl)cc2C=O)CC1.
What is the InChIKey of 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
The InChIKey is NNVPGVDQVMTOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-17-2-4-18(5-3-17)13(20)9-21-14-10(8-19)6-11(15)7-12(14)16/h6-8H,2-5,9H2,1H3.
What are the key properties of 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde?
3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde has a molecular weight of 331.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 43516008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).